(6S,11S)-11-hydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C30H34N2O4 — CID 143830163

IUPAC(6S,11S)-11-hydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H]1CC2C(C(O)CC3(C)C(C(=O)COc4cnc5ccccc5n4)CCC23)C2(C)C=CC(=O)C=C12
InChIInChI=1S/C30H34N2O4/c1-17-12-19-20-8-9-21(26(35)16-36-27-15-31-23-6-4-5-7-24(23)32-27)30(20,3)14-25(34)28(19)29(2)11-10-18(33)13-22(17)29/h4-7,10-11,13,15,17,19-21,25,28,34H,8-9,12,14,16H2,1-3H3/t17-,19?,20?,21?,25?,28?,29?,30?/m0/s1
InChIKeyQFSWACNSSPAVQQ-UISMJXFDSA-N
MW486.61 g/mol
LogP4.72
Rot. Bonds4

About (6S,11S)-11-hydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(6S,11S)-11-hydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 143830163) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is (6S,11S)-11-hydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,11S)-11-hydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID143830163
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name(6S,11S)-11-hydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@H]1CC2C(C(O)CC3(C)C(C(=O)COc4cnc5ccccc5n4)CCC23)C2(C)C=CC(=O)C=C12
InChIInChI=1S/C30H34N2O4/c1-17-12-19-20-8-9-21(26(35)16-36-27-15-31-23-6-4-5-7-24(23)32-27)30(20,3)14-25(34)28(19)29(2)11-10-18(33)13-22(17)29/h4-7,10-11,13,15,17,19-21,25,28,34H,8-9,12,14,16H2,1-3H3/t17-,19?,20?,21?,25?,28?,29?,30?/m0/s1
InChIKeyQFSWACNSSPAVQQ-UISMJXFDSA-N
XLogP4.72
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S,11S)-11-hydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,11S)-11-hydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,11S)-11-hydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 143830163) is (6S,11S)-11-hydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6S,11S)-11-hydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,11S)-11-hydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C[C@H]1CC2C(C(O)CC3(C)C(C(=O)COc4cnc5ccccc5n4)CCC23)C2(C)C=CC(=O)C=C12.
What is the InChIKey of (6S,11S)-11-hydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is QFSWACNSSPAVQQ-UISMJXFDSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-17-12-19-20-8-9-21(26(35)16-36-27-15-31-23-6-4-5-7-24(23)32-27)30(20,3)14-25(34)28(19)29(2)11-10-18(33)13-22(17)29/h4-7,10-11,13,15,17,19-21,25,28,34H,8-9,12,14,16H2,1-3H3/t17-,19?,20?,21?,25?,28?,29?,30?/m0/s1.
What are the key properties of (6S,11S)-11-hydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(6S,11S)-11-hydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 486.61 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,11S)-11-hydroxy-6,10,13-trimethyl-17-(2-quinoxalin-2-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 143830163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).